N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide

C18H18N2O2 — CID 659922

IUPACN-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cccc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C18H18N2O2/c1-12(2)10-17(21)19-14-7-5-6-13(11-14)18-20-15-8-3-4-9-16(15)22-18/h3-9,11-12H,10H2,1-2H3,(H,19,21)
InChIKeyDNAJPPVMGPFHNQ-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.48
Rot. Bonds4

About N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide

N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide (PubChem CID 659922) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide
PubChem CID659922
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cccc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C18H18N2O2/c1-12(2)10-17(21)19-14-7-5-6-13(11-14)18-20-15-8-3-4-9-16(15)22-18/h3-9,11-12H,10H2,1-2H3,(H,19,21)
InChIKeyDNAJPPVMGPFHNQ-UHFFFAOYSA-N
XLogP4.48
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 7225
Benzoxazole, 2-methyl-5-phenyl-
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CID 88733
Benzoxazole, 2-(phenylmethyl)-
CID 16179
Benzoxazole, 2-phenyl-
CID 70030
2-p-Tolylbenzoxazole
CID 70039
2-(4-Aminophenyl)benzoxazol-5-amine
CID 614385
5-Nitro-2-phenyl-1,3-benzoxazole
CID 759401
L 697639
CID 60832
L 696229
CID 72352
4,4'-Bis(2-benzoxazolyl)stilbene
CID 73744

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide (CID 659922) is N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1cccc(-c2nc3ccccc3o2)c1.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide?
The InChIKey is DNAJPPVMGPFHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-12(2)10-17(21)19-14-7-5-6-13(11-14)18-20-15-8-3-4-9-16(15)22-18/h3-9,11-12H,10H2,1-2H3,(H,19,21).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide?
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide has a molecular weight of 294.35 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylbutanamide is sourced from PubChem (CID 659922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).